MMsINC Database Search


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MMsINC code: MMs00476231

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C19H18N2O3S/c1-24-16-9-5-2-6-12(16)10-20-17(22)15-11-25-19-14-8-4-3-7-13(14)18(23)21(15)19/h2-9,15,19H,10-11H2,1H3,(H,20,22)/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7788 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.55972	SlogP: 2.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0381298	Sterimol/B1: 2.3135	Sterimol/B2: 3.03669	Sterimol/B3: 4.4081
Sterimol/B4: 7.30706	Sterimol/L: 18.2507

Surface and Volume Properties
Accessible surface: 605.466	Positive charged surface: 367.432	Negative charged surface: 238.034	Volume: 329
Hydrophobic surface: 479.659	Hydrophilic surface: 125.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.